5-(3,5-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole

• ChemBase编号: 696298
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: n1c(noc1COc1cc(cc(c1)OC)OC)COc1ccccc1
• Canonical SMILES: COc1cc(OCc2onc(n2)COc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C18H18N2O5/c1-21-14-8-15(22-2)10-16(9-14)24-12-18-19-17(20-25-18)11-23-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
• InChIKey: BCBABZBBWVSXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3,5-dimethoxyphenoxymethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethoxyphenoxy)methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0977502
• LogD (pH = 7.4): 3.0977502
• Log P: 3.0977502
• 摩尔折射率: 90.5898 cm^3
• 极化性: 34.731964 Å^3
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 75.84 Å^2
• 可自由旋转的化学键: 8